(1R)-4-bromo-1-[(1S,2S,6R,8S)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine hydrochloride

• ChemBase编号: 71244
• 分子式: C14H26BBrClNO2
• 平均质量: 366.52974
• 单一同位素质量: 365.09284916
• SMILES: [C@@]12(OB(O[C@@H]2C[C@H]2C([C@@H]1C2)(C)C)[C@@H](N)CCCBr)C.Cl
• Canonical SMILES: BrCCC[C@@H](B1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)N.Cl
• InChI: InChI=1S/C14H25BBrNO2.ClH/c1-13(2)9-7-10(13)14(3)11(8-9)18-15(19-14)12(17)5-4-6-16;/h9-12H,4-8,17H2,1-3H3;1H/t9?,10?,11-,12+,14+;/m1./s1
• InChIKey: CDYXWBZBKWTDFI-PCHASZHXSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-4-bromo-1-[(1S,2S,6R,8S)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decan-4-yl]butan-1-amine hydrochloride; (1R)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]butan-1-amine hydrochloride
• IUPAC传统名: (1R)-4-bromo-1-[(1S,2S,6R,8S)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decan-4-yl]butan-1-amine hydrochloride; (1R)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]butan-1-amine hydrochloride
• 别名: (1R)-1-Amino-4-bromobutan-1-ylboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester hydrochloride

登记号

• CAS号: 131100-00-0
• MDL号: MFCD12922969
• PubChem SID: 162036834
• PubChem CID: 56972885

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7095408
• LogD (pH = 7.4): 2.1028678
• Log P: 3.9959
• 摩尔折射率: 74.8014 cm^3
• 极化性: 31.869114 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT